4-chloro-5-[[1-(2-fluorophenyl)piperidin-3-yl]amino]-2-(4-nitrophenyl)pyridazin-3-one

C21H19ClFN5O3 — CID 133411898

IUPAC4-chloro-5-[[1-(2-fluorophenyl)piperidin-3-yl]amino]-2-(4-nitrophenyl)pyridazin-3-one
SMILESO=c1c(Cl)c(NC2CCCN(c3ccccc3F)C2)cnn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H19ClFN5O3/c22-20-18(12-24-27(21(20)29)15-7-9-16(10-8-15)28(30)31)25-14-4-3-11-26(13-14)19-6-2-1-5-17(19)23/h1-2,5-10,12,14,25H,3-4,11,13H2
InChIKeySFLCKVFSYAURHF-UHFFFAOYSA-N
MW443.87 g/mol
LogP4.01
Rot. Bonds5

About 4-chloro-5-[[1-(2-fluorophenyl)piperidin-3-yl]amino]-2-(4-nitrophenyl)pyridazin-3-one

4-chloro-5-[[1-(2-fluorophenyl)piperidin-3-yl]amino]-2-(4-nitrophenyl)pyridazin-3-one (PubChem CID 133411898) has the molecular formula C21H19ClFN5O3 and a molecular weight of 443.87 g/mol. Its IUPAC name is 4-chloro-5-[[1-(2-fluorophenyl)piperidin-3-yl]amino]-2-(4-nitrophenyl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[[1-(2-fluorophenyl)piperidin-3-yl]amino]-2-(4-nitrophenyl)pyridazin-3-one
PubChem CID133411898
Molecular FormulaC21H19ClFN5O3
Molecular Weight443.87 g/mol
Exact Mass443.12
IUPAC Name4-chloro-5-[[1-(2-fluorophenyl)piperidin-3-yl]amino]-2-(4-nitrophenyl)pyridazin-3-one
SMILESO=c1c(Cl)c(NC2CCCN(c3ccccc3F)C2)cnn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H19ClFN5O3/c22-20-18(12-24-27(21(20)29)15-7-9-16(10-8-15)28(30)31)25-14-4-3-11-26(13-14)19-6-2-1-5-17(19)23/h1-2,5-10,12,14,25H,3-4,11,13H2
InChIKeySFLCKVFSYAURHF-UHFFFAOYSA-N
XLogP4.01
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.87
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-5-[4-(2-fluoroanilino)piperidin-1-yl]-2-(4-nitrophenyl)pyridazin-3-one
CID 133330827
4-[3-[(5-chloro-6-oxo-1-phenylpyridazin-4-yl)amino]piperidin-1-yl]-3-fluorobenzonitrile
CID 133296334
5-chloro-4-[[1-(2-fluorophenyl)piperidin-3-yl]amino]-1H-pyridazin-6-one
CID 133411831
1-[5-chloro-1-(4-nitrophenyl)-6-oxopyridazin-4-yl]piperidine-3-carboxylic acid
CID 122051215
2-[[1-(2-fluorophenyl)piperidin-3-yl]amino]-5-nitrobenzenesulfonamide
CID 133411795
2-[[1-(2-fluorophenyl)piperidin-3-yl]amino]-5-nitropyridine-3-carboxamide
CID 133411822
4-chloro-2-(4-nitrophenyl)-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pyridazin-3-one
CID 133371476
2-[[1-(2-fluorophenyl)piperidin-3-yl]amino]-3-nitropyridine-4-carbonitrile
CID 133411802
methyl 3-[[5-chloro-1-(4-chlorophenyl)-6-oxopyridazin-4-yl]amino]piperidine-1-carboxylate
CID 133275627
4-chloro-5-[(2-cyclobutyloxyphenyl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one
CID 133308771
4-chloro-5-[[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]amino]-2-(4-nitrophenyl)pyridazin-3-one
CID 133285027
N-[1-(2-fluorophenyl)piperidin-3-yl]pyrimidin-2-amine
CID 133411829

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[[1-(2-fluorophenyl)piperidin-3-yl]amino]-2-(4-nitrophenyl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-[[1-(2-fluorophenyl)piperidin-3-yl]amino]-2-(4-nitrophenyl)pyridazin-3-one (CID 133411898) is 4-chloro-5-[[1-(2-fluorophenyl)piperidin-3-yl]amino]-2-(4-nitrophenyl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[[1-(2-fluorophenyl)piperidin-3-yl]amino]-2-(4-nitrophenyl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[[1-(2-fluorophenyl)piperidin-3-yl]amino]-2-(4-nitrophenyl)pyridazin-3-one is O=c1c(Cl)c(NC2CCCN(c3ccccc3F)C2)cnn1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-chloro-5-[[1-(2-fluorophenyl)piperidin-3-yl]amino]-2-(4-nitrophenyl)pyridazin-3-one?
The InChIKey is SFLCKVFSYAURHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN5O3/c22-20-18(12-24-27(21(20)29)15-7-9-16(10-8-15)28(30)31)25-14-4-3-11-26(13-14)19-6-2-1-5-17(19)23/h1-2,5-10,12,14,25H,3-4,11,13H2.
What are the key properties of 4-chloro-5-[[1-(2-fluorophenyl)piperidin-3-yl]amino]-2-(4-nitrophenyl)pyridazin-3-one?
4-chloro-5-[[1-(2-fluorophenyl)piperidin-3-yl]amino]-2-(4-nitrophenyl)pyridazin-3-one has a molecular weight of 443.87 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[[1-(2-fluorophenyl)piperidin-3-yl]amino]-2-(4-nitrophenyl)pyridazin-3-one is sourced from PubChem (CID 133411898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).